N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclooctanamine;dihydrochloride

C23H33Cl3N2O2 — CID 17055896

IUPACN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclooctanamine;dihydrochloride
SMILESCCOc1cc(CNC2CCCCCCC2)ccc1OCc1ccc(Cl)nc1.Cl.Cl
InChIInChI=1S/C23H31ClN2O2.2ClH/c1-2-27-22-14-18(15-25-20-8-6-4-3-5-7-9-20)10-12-21(22)28-17-19-11-13-23(24)26-16-19;;/h10-14,16,20,25H,2-9,15,17H2,1H3;2*1H
InChIKeyUDJWKCZZSUQIFI-UHFFFAOYSA-N
MW475.89 g/mol
LogP6.76
Rot. Bonds8

About N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclooctanamine;dihydrochloride

N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclooctanamine;dihydrochloride (PubChem CID 17055896) has the molecular formula C23H33Cl3N2O2 and a molecular weight of 475.89 g/mol. Its IUPAC name is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclooctanamine;dihydrochloride.

Molecular Properties

Compound NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclooctanamine;dihydrochloride
PubChem CID17055896
Molecular FormulaC23H33Cl3N2O2
Molecular Weight475.89 g/mol
Exact Mass474.16
IUPAC NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclooctanamine;dihydrochloride
SMILESCCOc1cc(CNC2CCCCCCC2)ccc1OCc1ccc(Cl)nc1.Cl.Cl
InChIInChI=1S/C23H31ClN2O2.2ClH/c1-2-27-22-14-18(15-25-20-8-6-4-3-5-7-9-20)10-12-21(22)28-17-19-11-13-23(24)26-16-19;;/h10-14,16,20,25H,2-9,15,17H2,1H3;2*1H
InChIKeyUDJWKCZZSUQIFI-UHFFFAOYSA-N
XLogP6.76
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.89
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclopropanamine;dihydrochloride
CID 17055884
1-[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]-N-methylmethanamine;dihydrochloride
CID 17055828
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine;dihydrochloride
CID 17055788
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 17055819
N-[(3-chloro-4-ethoxyphenyl)methyl]cycloheptanamine;hydrochloride
CID 17158351
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]cyclohexanamine
CID 4721498
N-[(6-chloro-3-pyridinyl)methyl]cyclohexanamine
CID 59828914
2-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;dihydrochloride
CID 17055802
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 17055903
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclohexanamine
CID 4722533
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylethanamine;dihydrochloride
CID 17055804
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride
CID 17055824

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclooctanamine;dihydrochloride?
The IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclooctanamine;dihydrochloride (CID 17055896) is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclooctanamine;dihydrochloride.
What is the SMILES notation for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclooctanamine;dihydrochloride?
The canonical SMILES for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclooctanamine;dihydrochloride is CCOc1cc(CNC2CCCCCCC2)ccc1OCc1ccc(Cl)nc1.Cl.Cl.
What is the InChIKey of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclooctanamine;dihydrochloride?
The InChIKey is UDJWKCZZSUQIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O2.2ClH/c1-2-27-22-14-18(15-25-20-8-6-4-3-5-7-9-20)10-12-21(22)28-17-19-11-13-23(24)26-16-19;;/h10-14,16,20,25H,2-9,15,17H2,1H3;2*1H.
What are the key properties of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclooctanamine;dihydrochloride?
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclooctanamine;dihydrochloride has a molecular weight of 475.89 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclooctanamine;dihydrochloride is sourced from PubChem (CID 17055896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).